5EKJ

Human Carbonic Anhydrase II complexed with a two-faced guest

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	42.350, 41.350, 72.130
Unit cell angles	90.00, 104.15, 90.00

Refinement procedure

Resolution	39.930 - 1.129
R-factor	0.1352
Rwork	0.134
R-free	0.15050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.190
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.14)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.350	41.350	1.150
High resolution limit [Å]	1.129	6.180	1.129
Rmerge	0.086	0.052	0.399
Rpim	0.035	0.026	0.176
Total number of observations	631318	3277	25569
Number of reflections	87598
<I/σ(I)>	17.4	28.7	7.4
Completeness [%]	96.6	94.9	92.8
Redundancy	7.2	5.8	6.1
CC(1/2)	0.996	0.993	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	50 mM Tris, pH 7.0, 1.3 M sodium citrate